MMsINC Database Search


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MMsINC code: MMs00092914

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N1CCCCC1

InChI:

InChI=1/C22H23N3O/c1-26-19-12-10-18(11-13-19)21-16-20(17-8-4-2-5-9-17)23-22(24-21)25-14-6-3-7-15-25/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.663 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.41178	SlogP: 4.8095	Reactive groups: 0

Topological Properties
Globularity: 0.0222154	Sterimol/B1: 3.03872	Sterimol/B2: 3.22109	Sterimol/B3: 5.00077
Sterimol/B4: 9.12549	Sterimol/L: 16.936

Surface and Volume Properties
Accessible surface: 631.418	Positive charged surface: 415.855	Negative charged surface: 204.184	Volume: 352.625
Hydrophobic surface: 581.502	Hydrophilic surface: 49.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.